2-[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 464003
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)c1nc(C)cc(c1C#N)C
• InChI: InChI=1S/C15H22N4O/c1-11-8-12(2)17-15(14(11)9-16)19-6-5-18(3)13(10-19)4-7-20/h8,13,20H,4-7,10H2,1-3H3
• InChIKey: LNULEKOYFJOLBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
• 别名: 2-[3-(2-hydroxyethyl)-4-methyl-1-piperazinyl]-4,6-dimethylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.921757
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5810103
• LogD (pH = 7.4): 0.974604
• Log P: 1.2357069
• 摩尔折射率: 80.8755 cm^3
• 极化性: 30.238956 Å^3
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -1.3
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 3